methyl 2-benzoyl-3-nitrobenzoate

C15H11NO5 — CID 13401215

IUPACmethyl 2-benzoyl-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1C(=O)c1ccccc1
InChIInChI=1S/C15H11NO5/c1-21-15(18)11-8-5-9-12(16(19)20)13(11)14(17)10-6-3-2-4-7-10/h2-9H,1H3
InChIKeySEAXTPJSSNQWLV-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.61
Rot. Bonds4

About methyl 2-benzoyl-3-nitrobenzoate

methyl 2-benzoyl-3-nitrobenzoate (PubChem CID 13401215) has the molecular formula C15H11NO5 and a molecular weight of 285.26 g/mol. Its IUPAC name is methyl 2-benzoyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-benzoyl-3-nitrobenzoate
PubChem CID13401215
Molecular FormulaC15H11NO5
Molecular Weight285.26 g/mol
Exact Mass285.06
IUPAC Namemethyl 2-benzoyl-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1C(=O)c1ccccc1
InChIInChI=1S/C15H11NO5/c1-21-15(18)11-8-5-9-12(16(19)20)13(11)14(17)10-6-3-2-4-7-10/h2-9H,1H3
InChIKeySEAXTPJSSNQWLV-UHFFFAOYSA-N
XLogP2.61
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate
CID 117451167
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
1,3-dinitrobenzene;methyl benzoate
CID 174443884
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
trimethyl 4-benzoylbenzene-1,2,3-tricarboxylate
CID 139914532
(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
CID 174621334
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate
CID 143994385
methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548
1,2-dichloroethane;methyl 2-carbonazidoyl-3-nitrobenzoate
CID 161233819

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzoyl-3-nitrobenzoate?
The IUPAC name of methyl 2-benzoyl-3-nitrobenzoate (CID 13401215) is methyl 2-benzoyl-3-nitrobenzoate.
What is the SMILES notation for methyl 2-benzoyl-3-nitrobenzoate?
The canonical SMILES for methyl 2-benzoyl-3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1C(=O)c1ccccc1.
What is the InChIKey of methyl 2-benzoyl-3-nitrobenzoate?
The InChIKey is SEAXTPJSSNQWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5/c1-21-15(18)11-8-5-9-12(16(19)20)13(11)14(17)10-6-3-2-4-7-10/h2-9H,1H3.
What are the key properties of methyl 2-benzoyl-3-nitrobenzoate?
methyl 2-benzoyl-3-nitrobenzoate has a molecular weight of 285.26 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzoyl-3-nitrobenzoate is sourced from PubChem (CID 13401215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).